From: Eduardo Hollauer <[email-masked]>
Date: Mon, 10 Jul 2000 13:34:57 -0300

Dear CCL Friends

       Here follows a G98 job on a metal complex of Antimony (Sb)
   running DFT/B3LYP with a general basis set. The program seems
   to read properly all data set, however during the first SCF
   cycle it stops saying  

 Cycle   1  Pass 0  IDiag 1:
 Petite list used in FoFDir.
 MinBra= 0 MaxBra= 1 Meth= 1.
 IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
 No pruned grid is available for atomic number  51.
 E=                  -nan
 DIIS: error=      nan at cycle   1.
 Logic error #1 in SortMO
 Error termination via Lnk1e in C:\G98W\l502.exe.

      Does anybody knows what should be done to fix it and have the 
  job done ? Thanks for the attention !

          Bye 
          Eduardo Hollauer 

     Below follows a short version of the output for those who
  want to have a look.

 *********************************************
 Gaussian 98:  x86-Win32-G98RevA.7 11-Apr-1999
                  30-Jun-2000 
 *********************************************
 %chk=sbdft.chk
 --------------------------------------------------------------------
 #P OPT DIRECT B3LYP/GEN GUESS=CARDS UNITS=AU PUNCH=MO PSEUDO=READ 6D
 --------------------------------------------------------------------
 1/14=-1,18=20,20=1,26=3,38=1/1,3;
 2/9=110,17=6,18=5/2;
 3/5=7,8=2,11=2,16=1,17=8,25=1,30=1/1,2,3;
 4/11=1,14=1/1;
 5/5=2,38=4,42=-5/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7//1,2,3,16;
 1/14=-1,18=20/3(1);
 99/10=32/99;
 2/9=110/2;
 3/5=7,6=1,8=2,11=2,16=1,17=8,25=1,30=1/1,2,3;
 4/5=5,11=1,16=2/1;
 5/5=2,38=4,42=-5/2;
 7//1,2,3,16;
 1/14=-1,18=20/3(-5);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,19=2,28=1/1;
 99/9=1,10=32/99;
 Leave Link    1 at Fri Jun 30 17:13:28 2000, MaxMem=          0 cpu:       3.0
 (Enter C:\G98W\l101.exe)
 -----------
 G90 SBS10C6
 -----------
 ===================================================================================================================================
 PSEUDOPOTENTIAL PARAMETERS
 ===================================================================================================================================
  CENTER     ATOMIC      VALENCE      ANGULAR      POWER                                                       COORDINATES
  NUMBER     NUMBER     ELECTRONS     MOMENTUM     OF R      EXPONENT        COEFFICIENT                X           Y           Z
 ===================================================================================================================================
    1         16                                                                                   -2.830656 10.624639 -5.660577
                                   No pseudopotential on this center.
    2         16                                                                                    2.830656-10.624639 -5.660577
                                   No pseudopotential on this center.
    3          6                                                                                   -2.210748  8.441197 -3.378401
                                   No pseudopotential on this center.
    4          6                                                                                    2.210748 -8.441197 -3.378401
                                   No pseudopotential on this center.
    5         16                                                                                    0.856425  6.910905 -2.986283
                                   No pseudopotential on this center.
    6         16                                                                                   -0.856425 -6.910905 -2.986283
                                   No pseudopotential on this center.
    7         16                                                                                   -4.521328  7.351692 -1.071820
                                   No pseudopotential on this center.
    8         16                                                                                    4.521328 -7.351692 -1.071820
                                   No pseudopotential on this center.
    9          6                                                                                    0.000000  4.992206 -0.214280
                                   No pseudopotential on this center.
   10          6                                                                                    0.000000 -4.992206 -0.214280
                                   No pseudopotential on this center.
   11          6                                                                                   -2.418525  5.179625  0.663644
                                   No pseudopotential on this center.
   12          6                                                                                    2.418525 -5.179625  0.663644
                                   No pseudopotential on this center.
   13         16                                                                                    2.507882  2.947202  1.009160
                                   No pseudopotential on this center.
   14         16                                                                                   -2.507882 -2.947202  1.009160
                                   No pseudopotential on this center.
   15         16                                                                                   -3.756425  3.529269  3.358507
                                   No pseudopotential on this center.
   16         16                                                                                    3.756425 -3.529269  3.358507
                                   No pseudopotential on this center.
   17         51            5                                                                       0.000000  0.000000  4.046683
                                      F and up 
                                                     1       -2.9095100        0.75490000
                                                     1      -12.4492100        2.83072000
                                      S - F
                                                     0        5.8681900        7.55592000
                                                     2        1.1003600      -53.01395000
                                                     2        1.2179000       79.99053000
                                      P - F
                                                     0        3.5143000        8.30360000
                                                     2        0.8646100      -29.04708000
                                                     2        0.9602900       45.56610000
                                      D - F
                                                     0        2.4598100        9.22182000
                                                     2        0.7641500        7.92129000
 ===================================================================================================================================
 There are    96 symmetry adapted basis functions of A   symmetry.
 There are    96 symmetry adapted basis functions of B   symmetry.
 Initial guess orbital symmetries:
       Occupied  (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B)
                 (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B)
                 (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A)
                 (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B)
                 (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B)
                 (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B)
                 (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A)
                 (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B)
                 (A) (B) (A) (A) (B)
       Virtual   (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A)
                 (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B)
                 (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B)
                 (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B)
                 (B) (B) (B) (B) (B) (B) (B)
 Leave Link  401 at Fri Jun 30 17:17:32 2000, MaxMem=    6291456 cpu:      95.0
 (Enter C:\G98W\l502.exe)
 IExCor= 402 DFT=T Ex=B+HF Corr=LYP ScaHFX= 0.2000
 ScaDFX=  0.8000  0.7200  1.0000  0.8100
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0
 Using DIIS extrapolation.
 Closed shell SCF:
 Requested convergence on RMS density matrix=1.00D-08 within  64 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Integral symmetry usage will be decided dynamically.
 IEnd=    125948 IEndB=    125948 NGot=   6291456 MDV=   6206789
 LenX=   6206789
 Fock matrices will be formed incrementally for  20 cycles.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag 1:
 Petite list used in FoFDir.
 MinBra= 0 MaxBra= 1 Meth= 1.
 IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
 No pruned grid is available for atomic number  51.
 E=                  -nan
 DIIS: error=      nan at cycle   1.
 Logic error #1 in SortMO
 Error termination via Lnk1e in C:\G98W\l502.exe.
 Job cpu time:  0 days  0 hours 10 minutes  2.0 seconds.
 File lengths (MBytes):  RWF=   29 Int=    0 D2E=    0 Chk=    1 Scr=    1